Temephos_CONF25_water

Title:	Temephos_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392143
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF25_water
S	-0.040925	-3.184286	-0.303108
S	-4.657949	0.992791	2.689026
S	4.541180	1.486648	-2.313730
P	-5.601314	0.838334	1.029351
P	5.597610	0.886749	-0.832000
O	-4.719438	0.435557	-0.265358
O	4.803440	0.140634	0.364009
O	-6.334486	2.145230	0.493167
O	-6.762658	-0.246587	0.926595
O	6.741401	-0.184507	-1.115011
O	6.393407	1.996421	-0.014443
C	-1.399830	-2.052486	-0.261605
C	1.371886	-2.137273	-0.120484
C	-3.631926	-0.411215	-0.227666
C	3.674798	-0.627212	0.167001
C	-1.359978	-0.805225	-0.879566
C	1.418155	-1.104473	0.812430
C	-2.571676	-2.472563	0.358334
C	2.493159	-2.414277	-0.893894
C	-2.467500	0.024255	-0.842011
C	2.560601	-0.333966	0.938987
C	-3.696994	-1.661943	0.363676
C	3.654550	-1.671941	-0.741602
C	-5.708053	3.430432	0.598228
C	-7.734609	-0.382369	1.971682
C	7.627686	-0.017726	-2.229347
C	5.839638	3.303046	0.187731
H	-0.463852	-0.464746	-1.381336
H	0.560234	-0.882592	1.433376
H	-2.617259	-3.437725	0.846197
H	2.469556	-3.210582	-1.626483
H	-2.432921	1.001531	-1.305802
H	2.591671	0.482765	1.648527
H	-4.606222	-2.017562	0.830107
H	4.524961	-1.916158	-1.336128
H	-5.614845	3.730907	1.640963
H	-6.353915	4.131632	0.076975
H	-4.724512	3.434998	0.128163
H	-8.333502	0.522465	2.072492
H	-8.380515	-1.208829	1.688683
H	-7.255653	-0.609482	2.923843
H	8.315415	-0.858166	-2.206287
H	7.077580	-0.028331	-3.169862
H	8.194041	0.909982	-2.148972
H	5.698818	3.816168	-0.762734
H	4.889444	3.254699	0.719245
H	6.557698	3.852387	0.790166

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.767943
S1	C12	1.768987
S2	P4	1.915285
S3	P5	1.916102
P4	O9	1.592587
P4	O8	1.591544
P4	O6	1.617469
P5	O11	1.591560
P5	O7	1.617971
P5	O10	1.592464
O6	C14	1.378813
O7	C15	1.379214
O8	C24	1.433597
O9	C25	1.433643
O10	C26	1.433549
O11	C27	1.433459
C12	C16	1.392524
C12	C18	1.390688
C13	C17	1.392532
C13	C19	1.390017
C14	C22	1.385005
C14	C20	1.386702
C15	C23	1.384712
C15	C21	1.386864
C16	H28	1.082008
C16	C20	1.384215
C17	C21	1.383792
C17	H29	1.082051
C18	C22	1.386894
C18	H30	1.082417
C19	C23	1.386753
C19	H31	1.082287
C20	H32	1.082297
C21	H33	1.082341
C22	H34	1.081997
C23	H35	1.081997
C24	H36	1.089160
C24	H37	1.086519
C24	H38	1.090108
C25	H41	1.089766
C25	H40	1.086425
C25	H39	1.089752
C26	H43	1.089632
C26	H44	1.089890
C26	H42	1.086205
C27	H46	1.089823
C27	H47	1.086422
C27	H45	1.089270

Solvation input


CPCM Dielectric	-0.03594763Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72119155	Eh
Nuclear Repulsion	3267.94743087	Eh
Electronic Energy	-6218.66862242	Eh
One Electron Energy	-10567.76421360	Eh
Two Electron Energy	4349.09559118	Eh
Potential Energy	-5893.28048885	Eh
Kinetic Energy	2942.55929730	Eh
Virial Ratio	2.00277374
Dispersion correction	-0.023059383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18320	-0.09335	0.08985
y	8.47346	-7.25310	1.22036
z	0.41931	-0.39489	0.02442
μ [Debye]			3.11093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72119155	Eh
Final Single Point Energy	-2950.74425093
CPCM Dielectric	-0.03594763	Eh
Nuclear Repulsion	3267.94743087	Eh
Dispersion correction	-0.023059383	Eh

Report data

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